First-principles calculation of electronic structure of V-doped anatase TiO2

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dc.contributor.author Long, Run
dc.contributor.author English, Niall J.
dc.date.accessioned 2011-02-23T09:47:16Z
dc.date.available 2011-02-23T09:47:16Z
dc.date.copyright 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim en
dc.date.issued 2010-08-23
dc.identifier.citation ChemPhysChem en
dc.identifier.issn 1439-7641
dc.identifier.uri http://hdl.handle.net/10197/2790
dc.description.abstract The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible-light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V-doping. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.description.sponsorship Other funder en
dc.format.extent 752010 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Wiley en
dc.relation.requires Chemical and Bioprocess Engineering Research Collection en
dc.rights This is the authors' version of the following article: "First-principles calculation of electronic structure of V-doped anatase TiO2" published in ChemPhysChem, 11 (12): 2606-2611. It is available in its final form at http://dx.doi.org/10.1002/cphc.201000329 en
dc.subject V-doped anatase TiO2 en
dc.subject GGA+U approach en
dc.subject Density functional calculations en
dc.subject Interstitial sites en
dc.subject Oxygen vacancies en
dc.subject Titanium dioxide en
dc.subject Electronic structure en
dc.subject.lcsh Titanium dioxide en
dc.subject.lcsh Doped semiconductors en
dc.subject.lcsh Electronic structure en
dc.subject.lcsh Density functionals en
dc.title First-principles calculation of electronic structure of V-doped anatase TiO2 en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions Publisher's version en
dc.internal.webversions http://dx.doi.org/10.1002/cphc.201000329 en
dc.status Peer reviewed en
dc.identifier.volume 11 en
dc.identifier.issue 12 en
dc.identifier.startpage 2606 en
dc.identifier.endpage 2611 en
dc.identifier.doi 10.1002/cphc.201000329
dc.neeo.contributor Long|Run|aut| en
dc.neeo.contributor English|Niall J.|aut| en
dc.description.othersponsorship Irish Centre for High-End Computing (ICHEC) en


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